CID 155802144

2-[3-[(2r,5s,8s,11r,12s,15s,18s,21r)-12-amino-5-benzyl-2,8-bis[(2r)-butan-2-yl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]propyl]guanidine

Structural Information

Molecular Formula
C38H61N9O8
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@H](C)CC)OC)CCCN=C(N)N)N)C
InChI
InChI=1S/C38H61N9O8/c1-8-21(3)30-37(53)55-23(5)29(39)34(50)43-25(16-13-19-42-38(40)41)32(48)44-26-17-18-28(54-7)47(35(26)51)31(22(4)9-2)36(52)46(6)27(33(49)45-30)20-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-31H,8-9,13,16-20,39H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,42)/t21-,22-,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1
InChIKey
JVWJZPMAMBSFIP-KNLSNHRISA-N
Compound name
2-[3-[(2R,5S,8S,11R,12S,15S,18S,21R)-12-amino-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.4643 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.47158 288.4
[M+Na]+ 794.45352 289.4
[M-H]- 770.45702 276.9
[M+NH4]+ 789.49812 285.2
[M+K]+ 810.42746 271.8
[M+H-H2O]+ 754.46156 261.7
[M+HCOO]- 816.46250 285.8
[M+CH3COO]- 830.47815 288.5
[M+Na-2H]- 792.43897 302.0
[M]+ 771.46375 300.4
[M]- 771.46485 300.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.