CID 129909203

Ivrwskkvpcvs

Structural Information

Molecular Formula
C64H108N18O15S
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1C=NC2=CC=CC=C12)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)O)N
InChI
InChI=1S/C64H108N18O15S/c1-9-36(8)48(67)59(92)80-50(34(4)5)60(93)74-42(22-16-26-70-64(68)69)53(86)75-43(28-37-29-71-39-19-11-10-18-38(37)39)55(88)76-44(30-83)56(89)73-40(20-12-14-24-65)52(85)72-41(21-13-15-25-66)54(87)81-51(35(6)7)62(95)82-27-17-23-47(82)58(91)78-46(32-98)57(90)79-49(33(2)3)61(94)77-45(31-84)63(96)97/h10-11,18-19,29,33-37,40-51,83-84,98H,9,12-17,20-28,30-32,65-67H2,1-8H3,(H,72,85)(H,73,89)(H,74,93)(H,75,86)(H,76,88)(H,77,94)(H,78,91)(H,79,90)(H,80,92)(H,81,87)(H,96,97)(H4,68,69,70)
InChIKey
LRPROUWVTMTTFY-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[1-[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1400.7963 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1401.8036 385.8
[M+Na]+ 1423.7855 371.9
[M-H]- 1399.7890 393.1
[M+NH4]+ 1418.8301 383.1
[M+K]+ 1439.7595 377.3
[M+H-H2O]+ 1383.7936 356.7
[M+HCOO]- 1445.7945 379.6
[M+CH3COO]- 1459.8102 378.4
[M+Na-2H]- 1421.7710 425.5
[M]+ 1400.7958 403.4
[M]- 1400.7968 403.4
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