CID 117723179

Adcetris

Structural Information

Molecular Formula
C68H107N11O15S
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)CC(C4=O)S
InChI
InChI=1S/C68H107N11O15S/c1-15-42(8)58(50(92-13)36-53(81)78-35-23-27-49(78)60(93-14)43(9)61(84)71-44(10)59(83)46-24-18-16-19-25-46)76(11)66(89)56(40(4)5)75-64(87)57(41(6)7)77(12)68(91)94-38-45-29-31-47(32-30-45)72-62(85)48(26-22-33-70-67(69)90)73-63(86)55(39(2)3)74-52(80)28-20-17-21-34-79-54(82)37-51(95)65(79)88/h16,18-19,24-25,29-32,39-44,48-51,55-60,83,95H,15,17,20-23,26-28,33-38H2,1-14H3,(H,71,84)(H,72,85)(H,73,86)(H,74,80)(H,75,87)(H3,69,70,90)/t42-,43+,44+,48-,49-,50+,51?,55-,56-,57-,58-,59+,60+/m0/s1
InChIKey
IUXIDMFEGGOWEH-VYWCTOLSSA-N
Compound name
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

6
Patents

1349.7668 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1350.7741 378.4
[M+Na]+ 1372.7560 373.4
[M-H]- 1348.7595 390.6
[M+NH4]+ 1367.8006 381.0
[M+K]+ 1388.7300 368.5
[M+H-H2O]+ 1332.7641 351.0
[M+HCOO]- 1394.7650 378.4
[M+CH3COO]- 1408.7807 378.0
[M+Na-2H]- 1370.7415 417.1
[M]+ 1349.7663 423.1
[M]- 1349.7673 423.1
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

patents stripe