CID 131954443

Rova-t

Structural Information

Molecular Formula
C78H108N10O25S
SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C[C@H](C8=O)SC[C@@H](C(=O)O)N)OC
InChI
InChI=1S/C78H108N10O25S/c1-49(2)70(84-68(90)16-21-103-23-25-105-27-29-107-31-33-109-35-36-110-34-32-108-30-28-106-26-24-104-22-17-80-67(89)15-18-85-69(91)43-66(76(85)97)114-48-58(79)77(98)99)72(93)82-52(5)71(92)83-54-13-11-53(12-14-54)47-113-78(100)88-60-42-65(63(102-7)40-57(60)74(95)87-46-51(4)38-61(87)75(88)96)112-20-10-8-9-19-111-64-41-59-56(39-62(64)101-6)73(94)86-45-50(3)37-55(86)44-81-59/h11-14,39-42,44-46,49,52,55,58,61,66,70,75,96H,8-10,15-38,43,47-48,79H2,1-7H3,(H,80,89)(H,82,93)(H,83,92)(H,84,90)(H,98,99)/t52-,55-,58-,61-,66+,70-,75-/m0/s1
InChIKey
NQUUPTGRJYIXSL-YPDXTJLXSA-N
Compound name
(2R)-3-[(3R)-1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

1645
Patents

1616.7208 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1617.7281 375.4
[M+Na]+ 1639.7100 382.2
[M+NH4]+ 1634.7546 381.2
[M+K]+ 1655.6840 376.8
[M-H]- 1615.7135 379.5
[M+Na-2H]- 1637.6955 388.0
[M]+ 1616.7203 381.3
[M]- 1616.7213 381.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe