CID 163184692

Sunirine

Structural Information

Molecular Formula
C60H63N9O15S
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N[C@H]([C@@H]4CC5=CC=CC=C5N4C3=O)S(=O)(=O)O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O
InChI
InChI=1S/C60H63N9O15S/c1-33(63-53(71)16-10-9-15-52(70)61-19-20-67-54(72)17-18-55(67)73)56(74)64-34(2)57(75)65-39-22-35(31-83-50-28-43-41(26-48(50)81-3)59(76)68-40(30-62-43)24-37-11-5-7-13-45(37)68)21-36(23-39)32-84-51-29-44-42(27-49(51)82-4)60(77)69-46-14-8-6-12-38(46)25-47(69)58(66-44)85(78,79)80/h5-8,11-14,17-18,21-23,26-29,33-34,40,47,58,62,66H,9-10,15-16,19-20,24-25,30-32H2,1-4H3,(H,61,70)(H,63,71)(H,64,74)(H,65,75)(H,78,79,80)/t33-,34-,40-,47-,58-/m0/s1
InChIKey
ULMLCLUWGHVNGG-ZVGXFVMESA-N
Compound name
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1181.4164 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.4237 300.8
[M+Na]+ 1204.4056 297.0
[M-H]- 1180.4091 295.2
[M+NH4]+ 1199.4502 297.8
[M+K]+ 1220.3796 278.9
[M+H-H2O]+ 1164.4137 278.4
[M+HCOO]- 1226.4146 297.8
[M+CH3COO]- 1240.4303 299.4
[M+Na-2H]- 1202.3911 302.9
[M]+ 1181.4159 320.9
[M]- 1181.4169 320.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.