CID 454052

Ac-pqitlwqrp-nh2

Structural Information

Molecular Formula
C55H85N15O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)C
InChI
InChI=1S/C55H85N15O14/c1-7-29(4)44(67-47(76)36(19-21-43(57)74)63-50(79)40-16-11-23-69(40)31(6)72)51(80)68-45(30(5)71)52(81)66-38(25-28(2)3)48(77)65-39(26-32-27-61-34-14-9-8-13-33(32)34)49(78)62-35(18-20-42(56)73)46(75)64-37(15-10-22-60-55(58)59)53(82)70-24-12-17-41(70)54(83)84/h8-9,13-14,27-30,35-41,44-45,61,71H,7,10-12,15-26H2,1-6H3,(H2,56,73)(H2,57,74)(H,62,78)(H,63,79)(H,64,75)(H,65,77)(H,66,81)(H,67,76)(H,68,80)(H,83,84)(H4,58,59,60)/t29-,30+,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
InChIKey
VVCHFUIUGCENAG-ZMWBPYDASA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1179.64 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.6473 344.7
[M+Na]+ 1202.6292 334.2
[M-H]- 1178.6327 351.0
[M+NH4]+ 1197.6738 343.8
[M+K]+ 1218.6032 341.1
[M+H-H2O]+ 1162.6373 316.0
[M+HCOO]- 1224.6382 341.6
[M+CH3COO]- 1238.6539 341.8
[M+Na-2H]- 1200.6147 377.5
[M]+ 1179.6395 373.5
[M]- 1179.6405 373.5
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.