CID 25081395

129418-54-8

Structural Information

Molecular Formula
C64H81N17O14
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8
InChI
InChI=1S/C64H81N17O14/c1-34(2)23-46(56(88)74-45(13-7-21-68-64(65)66)63(95)81-22-8-14-52(81)62(94)71-31-54(85)86)75-58(90)48(25-36-28-69-42-11-5-3-9-40(36)42)77-57(89)47(24-35-15-17-39(83)18-16-35)76-61(93)51(32-82)80-59(91)49(26-37-29-70-43-12-6-4-10-41(37)43)78-60(92)50(27-38-30-67-33-72-38)79-55(87)44-19-20-53(84)73-44/h3-6,9-12,15-18,28-30,33-34,44-52,69-70,82-83H,7-8,13-14,19-27,31-32H2,1-2H3,(H,67,72)(H,71,94)(H,73,84)(H,74,88)(H,75,90)(H,76,93)(H,77,89)(H,78,92)(H,79,87)(H,80,91)(H,85,86)(H4,65,66,68)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChIKey
JSQHWNVOAZRTBZ-PGBVPBMZSA-N
Compound name
2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1311.6149 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1312.6222 333.7
[M+Na]+ 1334.6041 329.9
[M-H]- 1310.6076 337.5
[M+NH4]+ 1329.6487 334.4
[M+K]+ 1350.5781 338.1
[M+H-H2O]+ 1294.6122 304.8
[M+HCOO]- 1356.6131 332.2
[M+CH3COO]- 1370.6288 332.3
[M+Na-2H]- 1332.5896 354.2
[M]+ 1311.6144 367.0
[M]- 1311.6154 367.0
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