CID 493001

(2s)-6-amino-n-[(1s)-2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C49H92N14O10S
SMILES
C[C@@H](C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CN1CCCCCCNC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCCN)CCCCN)C(C)C
InChI
InChI=1S/C49H92N14O10S/c1-32(2)42-48(72)55-28-16-4-5-17-29-63(30-41(66)58-34(18-8-12-24-50)45(69)56-33(3)44(68)61-38(31-74)43(54)67)49(73)37(21-11-15-27-53)60-47(71)36(20-10-14-26-52)59-46(70)35(19-9-13-25-51)57-39(64)22-6-7-23-40(65)62-42/h32-38,42,74H,4-31,50-53H2,1-3H3,(H2,54,67)(H,55,72)(H,56,69)(H,57,64)(H,58,66)(H,59,70)(H,60,71)(H,61,68)(H,62,65)/t33-,34-,35-,36-,37-,38-,42-/m0/s1
InChIKey
YMIVDACZBPLGCU-GPHUSYHNSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1068.6842 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.6915 319.3
[M+Na]+ 1091.6734 315.7
[M-H]- 1067.6769 309.7
[M+NH4]+ 1086.7180 314.8
[M+K]+ 1107.6474 301.8
[M+H-H2O]+ 1051.6815 284.6
[M+HCOO]- 1113.6824 314.1
[M+CH3COO]- 1127.6981 315.6
[M+Na-2H]- 1089.6589 340.8
[M]+ 1068.6837 333.0
[M]- 1068.6847 333.0
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

No patent data available for this compound.